2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid

C25H28N2O4S — CID 50766428

IUPAC2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)O
InChIInChI=1S/C25H28N2O4S/c1-5-27(16-20-9-7-6-8-10-20)23-12-11-21(15-22(23)25(28)29)26-32(30,31)24-14-18(3)17(2)13-19(24)4/h6-15,26H,5,16H2,1-4H3,(H,28,29)
InChIKeyQESQFPWBHYWOGR-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.14
Rot. Bonds8

About 2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid

2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766428) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
PubChem CID50766428
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)O
InChIInChI=1S/C25H28N2O4S/c1-5-27(16-20-9-7-6-8-10-20)23-12-11-21(15-22(23)25(28)29)26-32(30,31)24-14-18(3)17(2)13-19(24)4/h6-15,26H,5,16H2,1-4H3,(H,28,29)
InChIKeyQESQFPWBHYWOGR-UHFFFAOYSA-N
XLogP5.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939
2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid
CID 50766424
5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
CID 50766523
2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 50766693
2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50766736
2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054997
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
CID 50766772
2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 50807406
2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281
2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766120
2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid
CID 50766622
2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766745

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid (CID 50766428) is 2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid is CCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)O.
What is the InChIKey of 2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is QESQFPWBHYWOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-5-27(16-20-9-7-6-8-10-20)23-12-11-21(15-22(23)25(28)29)26-32(30,31)24-14-18(3)17(2)13-19(24)4/h6-15,26H,5,16H2,1-4H3,(H,28,29).
What are the key properties of 2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 452.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).